GENERAL INFO
| Title: | benchmark_M06-2X_def2-TZVP_irc_point_22 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/325245 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C8H13 |
| Calculation type: | Single point |
| Method: | DFT ( m062x ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C14 | 1.475932 |
| C1 | H2 | 1.093798 |
| C1 | H19 | 1.090734 |
| C1 | C3 | 1.671109 |
| C3 | H4 | 1.092021 |
| C3 | H16 | 1.093041 |
| C3 | C5 | 1.510400 |
| C5 | H21 | 1.092238 |
| C5 | C6 | 1.371327 |
| C6 | C7 | 1.505315 |
| C6 | H15 | 1.094581 |
| C7 | C10 | 1.616341 |
| C7 | H8 | 1.094954 |
| C7 | H9 | 1.091922 |
| C10 | C13 | 1.538520 |
| C10 | H12 | 1.091598 |
| C10 | H11 | 1.094981 |
| C13 | H17 | 1.213689 |
| C13 | H20 | 1.095178 |
| C13 | C14 | 1.408065 |
| C14 | H18 | 1.094458 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.24195853 | Eh |
| Nuclear Repulsion | 381.77307464 | Eh |
| Electronic Energy | -694.01503318 | Eh |
| One Electron Energy | -1164.03137931 | Eh |
| Two Electron Energy | 470.01634613 | Eh |
| Potential Energy | -622.58625038 | Eh |
| Kinetic Energy | 310.34429184 | Eh |
| Virial Ratio | 2.00611471 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.01399 | -0.32201 | -0.30802 |
| y | 0.34078 | 0.10040 | 0.44118 |
| z | 0.19135 | -0.22436 | -0.03301 |
| μ [Debye] | 1.37023 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.24195853 | Eh |
| Final Single Point Energy | -312.24195853 | |
| Nuclear Repulsion | 381.77307464 | Eh |
Report data
This HTML file
